Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CCN5CCCC5=O)cn4)sc23)c(F)c1)NC1CC1
InChiKey
IOZWEQOFJOGODM-UHFFFAOYSA-N
Route Content Hash
cb52c9d7c39cfb53d81c57bcd49cb83eded87173dcf9154a0c757d8fca40ecfa
Route Signature
e24b3b0ac5b9017a9c0ab6940305bae4bdf04a56491f297da354a09baf6d6d27
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00j903e119dd5zq3xzho",
"signature": "e24b3b0ac5b9017a9c0ab6940305bae4bdf04a56491f297da354a09baf6d6d27",
"contentHash": "cb52c9d7c39cfb53d81c57bcd49cb83eded87173dcf9154a0c757d8fca40ecfa",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00j903e019dd821dukdp",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00351",
"moleculeId": "gpfll8r7hw1mkca8647v4hcb",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gpfll8r7hw1mkca8647v4hcb",
"inchikey": "IOZWEQOFJOGODM-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CCN5CCCC5=O)cn4)sc23)c(F)c1)NC1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ja03e219ddsstrbjid",
"routeId": "cmisc00j903e119dd5zq3xzho",
"moleculeId": "gpfll8r7hw1mkca8647v4hcb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257100A1;1294;1116989\",\"rsmi\":\"Cl[C:2](Oc1ccccc1)=[O:1].[NH2:35][CH:36]1[CH2:37][CH2:38]1.[NH2:3][c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[c:11]3[s:12][c:13](-[c:14]4[n:15][cH:16][c:17]([CH2:18][CH2:19][N:20]5[CH2:21][CH2:22][CH2:23][C:24]5=[O:25])[cH:26][cH:27]4)[cH:28][c:29]3[n:30][cH:31][cH:32]2)[cH:33][cH:34]1>CN(C)C=O.c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[c:11]3[s:12][c:13](-[c:14]4[n:15][cH:16][c:17]([CH2:18][CH2:19][N:20]5[CH2:21][CH2:22][CH2:23][C:24]5=[O:25])[cH:26][cH:27]4)[cH:28][c:29]3[n:30][cH:31][cH:32]2)[cH:33][cH:34]1)[NH:35][CH:36]1[CH2:37][CH2:38]1\"}",
"molecule": {
"id": "gpfll8r7hw1mkca8647v4hcb",
"inchikey": "IOZWEQOFJOGODM-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CCN5CCCC5=O)cn4)sc23)c(F)c1)NC1CC1"
},
"children": [
{
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"parentId": "cmisc00ja03e219ddsstrbjid",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20110257100A1;1293;1116988\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[c:9]3[s:10][c:11](-[c:12]4[cH:13][cH:14][c:15]([CH2:16][CH2:17][N:18]5[CH2:19][CH2:20][CH2:21][C:22]5=[O:23])[cH:24][n:25]4)[cH:26][c:27]3[n:28][cH:29][cH:30]2)[cH:31][cH:32]1>CCO.Cl.[Fe].N.[Zn]>[NH2:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[c:9]3[s:10][c:11](-[c:12]4[cH:13][cH:14][c:15]([CH2:16][CH2:17][N:18]5[CH2:19][CH2:20][CH2:21][C:22]5=[O:23])[cH:24][n:25]4)[cH:26][c:27]3[n:28][cH:29][cH:30]2)[cH:31][cH:32]1\"}",
"molecule": {
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"inchikey": "LCSGQQVGORFCHQ-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccnc3cc(-c4ccc(CCN5CCCC5=O)cn4)sc23)c(F)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110257100A1;1292;1116987\",\"rsmi\":\"Cl[c:19]1[cH:18][cH:17][n:16][c:15]2[cH:14][c:13](-[c:12]3[cH:11][cH:10][c:9]([CH2:8][CH2:7][N:6]4[C:2](=[O:1])[CH2:3][CH2:4][CH2:5]4)[cH:34][n:33]3)[s:32][c:31]21.[OH:20][c:21]1[c:22]([F:23])[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1>O=C(O)O.[K+].[K+].c1ccc(Oc2ccccc2)cc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:13]2[cH:14][c:15]3[n:16][cH:17][cH:18][c:19]([O:20][c:21]4[c:22]([F:23])[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]4)[c:31]3[s:32]2)[n:33][cH:34]1\"}",
"molecule": {
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"inchikey": "QJLZEZSNEZATEI-UHFFFAOYSA-N",
"smiles": "O=C1CCCN1CCc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)nc1"
},
"children": [
{
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"moleculeId": "xc1oqshuz0qbyllmuyzwuv4z",
"parentId": "cmisc00jb03e619ddadcfcmjn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257100A1;1291;1116986\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][c:9]([CH2:8][CH2:7][N:6]2[C:2](=[O:1])[CH2:3][CH2:4][CH2:5]2)[cH:24][n:23]1.[cH:13]1[cH:14][c:15]2[n:16][cH:17][cH:18][c:19]([Cl:20])[c:21]2[s:22]1>C1CCOC1.Cl.Cl.[Li]CCCC.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:13]2[cH:14][c:15]3[n:16][cH:17][cH:18][c:19]([Cl:20])[c:21]3[s:22]2)[n:23][cH:24]1\"}",
"molecule": {
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"smiles": "O=C1CCCN1CCc1ccc(-c2cc3nccc(Cl)c3s2)nc1"
},
"children": [
{
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"molecule": {
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"smiles": "Clc1ccnc2ccsc12"
},
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},
{
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"routeId": "cmisc00j903e119dd5zq3xzho",
"moleculeId": "grtlicv5k36p44ss9761po92",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257100A1;1290;1116985\",\"rsmi\":\"Br[CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([Br:13])[n:14][cH:15]1.[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][NH:6]1>CCOC(C)=O.CO.[HH].[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([Br:13])[n:14][cH:15]1\"}",
"molecule": {
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"smiles": "O=C1CCCN1CCc1ccc(Br)nc1"
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{
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"metadata": "{\"ID\":\"US20110257100A1;1289;1116984\",\"rsmi\":\"BrP(Br)[Br:1].O[CH2:2][CH2:3][c:4]1[cH:5][n:6][c:7]([Br:8])[cH:9][cH:10]1>ClCCl>[Br:1][CH2:2][CH2:3][c:4]1[cH:5][n:6][c:7]([Br:8])[cH:9][cH:10]1\"}",
"molecule": {
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{
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{
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{
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}